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[ CAS No. 16626-02-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 16626-02-1
Chemical Structure| 16626-02-1
Structure of 16626-02-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 16626-02-1 ]

CAS No. :16626-02-1 MDL No. :MFCD00066470
Formula : C11H11FN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 222.22 Pubchem ID :-
Synonyms :
Chemical Name :(S)-2-Amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid

Calculated chemistry of [ 16626-02-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.18
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 57.32
TPSA : 79.11 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : -0.71
Log Po/w (WLOGP) : 1.68
Log Po/w (MLOGP) : -1.25
Log Po/w (SILICOS-IT) : 1.95
Consensus Log Po/w : 0.56

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.99
Solubility : 22.8 mg/ml ; 0.103 mol/l
Class : Very soluble
Log S (Ali) : -0.48
Solubility : 74.3 mg/ml ; 0.334 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.04
Solubility : 0.204 mg/ml ; 0.000916 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 16626-02-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 16626-02-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 16626-02-1 ]

[ 16626-02-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 102774-86-7 ]
  • [ 16626-02-1 ]
  • [ 908846-88-8 ]
  • 2
  • [ 28920-43-6 ]
  • [ 16626-02-1 ]
  • [ 908846-88-8 ]
  • 3
  • [ 908846-88-8 ]
  • [ 16626-02-1 ]
YieldReaction ConditionsOperation in experiment
With water; sodium hydroxide; In tetrahydrofuran; methanol; at 0 - 20℃; for 4.0h; To a solution of (S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-(5-fluoro-1 H-indol-3- yl)propanoic acid (3 g, 6.75 mmol) in THF (20 ml), MeOH (10 ml_) , and water (20.00 ml) at 0 C was added NaOH (20.25 ml, 20.25 mmol) and the resulting solution was stirred at ambient temperature for 4 hours, then the volatile was evaporated. To the aqueous mixture was added dioxane (50 ml) and water (20 ml_), the resulting solution was cooled to 0 C and B0C2O (1.881 ml, 8.10 mmol) was added to the above solution. The resulting solution was stirred at 0 C for 3 hours, the volatile was removed and the aqueous phase was extracted with Et20 (3x40 ml_), acidified to pH 3, then extracted with DCM (3x100ml_), followed by 30%IPA/DCM (2x80 mL). The combined organic phase was dried over Na2S04 and concentrated to give 69. LC/MS: (M+1 )+: 322.9.
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